potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

C20H18KO9+ — CID 54600548

About potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (PubChem CID 54600548) has the molecular formula C20H18KO9+ and a molecular weight of 441.45 g/mol. Its IUPAC name is potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

Molecular Properties

• Compound Name: potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• PubChem CID: 54600548
• Molecular Formula: C20H18KO9+
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.06
• IUPAC Name: potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
• SMILES: O=C1c2cccc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21.[K+]
• InChI: InChI=1S/C20H18O9.K/c21-7-12-16(24)18(26)19(27)20(29-12)28-11-6-2-4-9-14(11)17(25)13-8(15(9)23)3-1-5-10(13)22;/h1-6,12,16,18-22,24,26-27H,7H2;/q;+1
• InChIKey: PCUPBZRSKVXLQJ-UHFFFAOYSA-N
• XLogP: -3.65
• TPSA: 153.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The IUPAC name of potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione (CID 54600548) is potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione.

What is the SMILES notation for potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The canonical SMILES for potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is O=C1c2cccc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21.[K+].

What is the InChIKey of potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

The InChIKey is PCUPBZRSKVXLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O9.K/c21-7-12-16(24)18(26)19(27)20(29-12)28-11-6-2-4-9-14(11)17(25)13-8(15(9)23)3-1-5-10(13)22;/h1-6,12,16,18-22,24,26-27H,7H2;/q;+1.

What are the key properties of potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione?

potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione has a molecular weight of 441.45 g/mol, XLogP of -3.65, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 1-hydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione is sourced from PubChem (CID 54600548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).